Quantum Atoms: a modern Understanding of Enzyme-Ligand Interaction.

Under the high-level theme "Advancing the frontiers of bioscience discovery: transformative technologies" the project clearly fits in with three of its key objectives: (i) drive convergence and integration across disciplines, particularly between the physical and life sciences, by transferring the in-house FFLUX and REG methodologies beyond its roots in small-molecule quantum chemistry to enzymatic active sites; (ii) support mathematical and computational approaches to generate new knowledge, by incorporating - into the modelling of active sites - FFLUX's mathematically more complex multipolar electrostatics and its complex calculation of properties of topological atoms, and (iii) build capacity (...) to identify and utilise disruptive bioscience technologies, which FFLUX-in-enzymology will become after this project finishes successfully. The use of artificial intelligence (e.g. machine learning), which is also mentioned under this high-level theme, is a cornerstone of FFLUX-REG and is therefore an innovative data science approach, and a key to unlocking new understanding.